tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane

C104H108Co4N8O14 — CID 139129017

About tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane

tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane (PubChem CID 139129017) has the molecular formula C104H108Co4N8O14 and a molecular weight of 1929.78 g/mol. Its IUPAC name is tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane.

Molecular Properties

• Compound Name: tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane
• PubChem CID: 139129017
• Molecular Formula: C104H108Co4N8O14
• Molecular Weight: 1929.78 g/mol
• Exact Mass: 1928.53
• IUPAC Name: tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane
• SMILES: C1CCCCC1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].[Co].[Co]
• InChI: InChI=1S/4C21H24N2.C6H12.14CO.4Co/c4*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-4-6-5-3-1;14*1-2;;;;/h4*7-12H,1-6H3;1-6H2
• InChIKey: KLTMKXVXCQDKEH-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 313.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1929.78
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane?

The IUPAC name of tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane (CID 139129017) is tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane.

What is the SMILES notation for tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane?

The canonical SMILES for tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane is C1CCCCC1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].[Co].[Co].

What is the InChIKey of tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane?

The InChIKey is KLTMKXVXCQDKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H24N2.C6H12.14CO.4Co/c4*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-4-6-5-3-1;14*1-2;;;;/h4*7-12H,1-6H3;1-6H2;;;;;;;;;;;;;;;;;;.

What are the key properties of tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane?

tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane has a molecular weight of 1929.78 g/mol, XLogP of 19.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane is sourced from PubChem (CID 139129017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).